3-(difluoromethoxy)-5-[1-(oxan-4-yl)pyrazol-4-yl]benzoic acid

C16H16F2N2O4 — CID 171382876

IUPAC3-(difluoromethoxy)-5-[1-(oxan-4-yl)pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1cc(OC(F)F)cc(-c2cnn(C3CCOCC3)c2)c1
InChIInChI=1S/C16H16F2N2O4/c17-16(18)24-14-6-10(5-11(7-14)15(21)22)12-8-19-20(9-12)13-1-3-23-4-2-13/h5-9,13,16H,1-4H2,(H,21,22)
InChIKeyAQGIGJAGVVOVSJ-UHFFFAOYSA-N
MW338.31 g/mol
LogP3.20
Rot. Bonds5

About 3-(difluoromethoxy)-5-[1-(oxan-4-yl)pyrazol-4-yl]benzoic acid

3-(difluoromethoxy)-5-[1-(oxan-4-yl)pyrazol-4-yl]benzoic acid (PubChem CID 171382876) has the molecular formula C16H16F2N2O4 and a molecular weight of 338.31 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[1-(oxan-4-yl)pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-[1-(oxan-4-yl)pyrazol-4-yl]benzoic acid
PubChem CID171382876
Molecular FormulaC16H16F2N2O4
Molecular Weight338.31 g/mol
Exact Mass338.11
IUPAC Name3-(difluoromethoxy)-5-[1-(oxan-4-yl)pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1cc(OC(F)F)cc(-c2cnn(C3CCOCC3)c2)c1
InChIInChI=1S/C16H16F2N2O4/c17-16(18)24-14-6-10(5-11(7-14)15(21)22)12-8-19-20(9-12)13-1-3-23-4-2-13/h5-9,13,16H,1-4H2,(H,21,22)
InChIKeyAQGIGJAGVVOVSJ-UHFFFAOYSA-N
XLogP3.20
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-[1-(oxan-4-yl)pyrazol-4-yl]benzoic acid?
The IUPAC name of 3-(difluoromethoxy)-5-[1-(oxan-4-yl)pyrazol-4-yl]benzoic acid (CID 171382876) is 3-(difluoromethoxy)-5-[1-(oxan-4-yl)pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 3-(difluoromethoxy)-5-[1-(oxan-4-yl)pyrazol-4-yl]benzoic acid?
The canonical SMILES for 3-(difluoromethoxy)-5-[1-(oxan-4-yl)pyrazol-4-yl]benzoic acid is O=C(O)c1cc(OC(F)F)cc(-c2cnn(C3CCOCC3)c2)c1.
What is the InChIKey of 3-(difluoromethoxy)-5-[1-(oxan-4-yl)pyrazol-4-yl]benzoic acid?
The InChIKey is AQGIGJAGVVOVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O4/c17-16(18)24-14-6-10(5-11(7-14)15(21)22)12-8-19-20(9-12)13-1-3-23-4-2-13/h5-9,13,16H,1-4H2,(H,21,22).
What are the key properties of 3-(difluoromethoxy)-5-[1-(oxan-4-yl)pyrazol-4-yl]benzoic acid?
3-(difluoromethoxy)-5-[1-(oxan-4-yl)pyrazol-4-yl]benzoic acid has a molecular weight of 338.31 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-[1-(oxan-4-yl)pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 171382876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).